Re: [QE-users] Forces are oscillating for P
Bhamu, Set the input parameters trust_radius_min and trust_radius_ini to values smaller than default. If this does not solve the problem, increase ecutrho. Eduardo Menendez Proupin -- I assume that you know enough never to evaluate a polynomial this way: p=c(0)+c(1)*x+c(2)*x**2+c(3)*x**3+c(4)*x**4 NR, Sect. 5.3 Polynomials and Rational Functions El mié, 4 ago 2021 a las 6:01, escribió: > S > -- Forwarded message -- > From: "Dr. K. C. Bhamu" > To: Quantum Espresso users Forum > Cc: > Bcc: > Date: Tue, 3 Aug 2021 16:42:52 +0530 > Subject: [QE-users] Forces are oscillating for P > Dear QE Users, > I am trying to run phosphorus with QE_6.4 but the forces are > oscillating between two values as shown below: > scf.in.out: Total force = 0.008737 Total SCF correction = > 0.02 > scf.in.out: Total force = 0.014135 Total SCF correction = > 0.02 > scf.in.out: Total force = 0.008737 Total SCF correction = > 0.02 > scf.in.out: Total force = 0.014135 Total SCF correction = > 0.02 > > Could you please advise me on how can I handle this? > Below is my input file. > > > calculation = 'vc-relax' >etot_conv_thr = 0.0001 >forc_conv_thr = 0.001 > outdir = './tmp' > prefix = 'pwscf' > pseudo_dir = './PPs' > tprnfor = .true. > tstress = .true. > / > > degauss = 1.4699723600d-02 > ecutrho = 4.50d+02 > ecutwfc = 4.50d+01 > ibrav = 0 > nat = 24 > nosym = .false. > ntyp = 1 > occupations = 'smearing' > smearing = 'cold' > > / > > conv_thr = 1.00d-010 > electron_maxstep = 100 > mixing_beta = 3.00d-01 > / > > ion_dynamics = 'bfgs' > / > > / > ATOMIC_SPECIES > P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF > ATOMIC_POSITIONS crystal > P0.072058 0.002225 0.186819 > P0.927942 0.997775 0.813181 > P0.850467 0.952993 0.312077 > P0.149533 0.047007 0.687923 > P0.006843 0.134953 0.309157 > P0.993157 0.865047 0.690843 > P0.221928 0.011505 0.366927 > P0.778072 0.988495 0.633073 > P0.763585 0.368292 0.057523 > P0.236415 0.631708 0.942477 > P0.592584 0.186137 0.034895 > P0.407416 0.813863 0.965105 > P0.513831 0.305591 0.165930 > P0.486169 0.694409 0.834070 > P0.396884 0.320114 0.985814 > P0.603116 0.679886 0.014186 > P0.296883 0.682883 0.463448 > P0.703117 0.317117 0.536552 > P0.947588 0.627152 0.367824 > P0.052412 0.372848 0.632176 > P0.201284 0.515294 0.359954 > P0.798716 0.484706 0.640046 > P0.236519 0.676026 0.277493 > P0.763481 0.323974 0.722507 > K_POINTS automatic > 6 3 3 0 0 0 > CELL_PARAMETERS angstrom > 6.024789 0.00 0.00 > -2.0978219998 11.6760139950 0.00 > -1.8239009989 -1.2036659990 11.818676 > > > Regards > Bhamu > > > > > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Forces are oscillating for P
A gentle reminder. Regards Bhamu On Tue, Aug 3, 2021, 8:12 PM Dr. K. C. Bhamu wrote: > Dear QE Users, > I am trying to run phosphorus with QE_6.4 but the forces are > oscillating between two values as shown below: > scf.in.out: Total force = 0.008737 Total SCF correction = > 0.02 > scf.in.out: Total force = 0.014135 Total SCF correction = > 0.02 > scf.in.out: Total force = 0.008737 Total SCF correction = > 0.02 > scf.in.out: Total force = 0.014135 Total SCF correction = > 0.02 > > Could you please advise me on how can I handle this? > Below is my input file. > > > calculation = 'vc-relax' >etot_conv_thr = 0.0001 >forc_conv_thr = 0.001 > outdir = './tmp' > prefix = 'pwscf' > pseudo_dir = './PPs' > tprnfor = .true. > tstress = .true. > / > > degauss = 1.4699723600d-02 > ecutrho = 4.50d+02 > ecutwfc = 4.50d+01 > ibrav = 0 > nat = 24 > nosym = .false. > ntyp = 1 > occupations = 'smearing' > smearing = 'cold' > > / > > conv_thr = 1.00d-010 > electron_maxstep = 100 > mixing_beta = 3.00d-01 > / > > ion_dynamics = 'bfgs' > / > > / > ATOMIC_SPECIES > P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF > ATOMIC_POSITIONS crystal > P0.072058 0.002225 0.186819 > P0.927942 0.997775 0.813181 > P0.850467 0.952993 0.312077 > P0.149533 0.047007 0.687923 > P0.006843 0.134953 0.309157 > P0.993157 0.865047 0.690843 > P0.221928 0.011505 0.366927 > P0.778072 0.988495 0.633073 > P0.763585 0.368292 0.057523 > P0.236415 0.631708 0.942477 > P0.592584 0.186137 0.034895 > P0.407416 0.813863 0.965105 > P0.513831 0.305591 0.165930 > P0.486169 0.694409 0.834070 > P0.396884 0.320114 0.985814 > P0.603116 0.679886 0.014186 > P0.296883 0.682883 0.463448 > P0.703117 0.317117 0.536552 > P0.947588 0.627152 0.367824 > P0.052412 0.372848 0.632176 > P0.201284 0.515294 0.359954 > P0.798716 0.484706 0.640046 > P0.236519 0.676026 0.277493 > P0.763481 0.323974 0.722507 > K_POINTS automatic > 6 3 3 0 0 0 > CELL_PARAMETERS angstrom > 6.024789 0.00 0.00 > -2.0978219998 11.6760139950 0.00 > -1.8239009989 -1.2036659990 11.818676 > > > Regards > Bhamu > ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Forces are oscillating for P
Dear QE Users, I am trying to run phosphorus with QE_6.4 but the forces are oscillating between two values as shown below: scf.in.out: Total force = 0.008737 Total SCF correction = 0.02 scf.in.out: Total force = 0.014135 Total SCF correction = 0.02 scf.in.out: Total force = 0.008737 Total SCF correction = 0.02 scf.in.out: Total force = 0.014135 Total SCF correction = 0.02 Could you please advise me on how can I handle this? Below is my input file. calculation = 'vc-relax' etot_conv_thr = 0.0001 forc_conv_thr = 0.001 outdir = './tmp' prefix = 'pwscf' pseudo_dir = './PPs' tprnfor = .true. tstress = .true. / degauss = 1.4699723600d-02 ecutrho = 4.50d+02 ecutwfc = 4.50d+01 ibrav = 0 nat = 24 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / conv_thr = 1.00d-010 electron_maxstep = 100 mixing_beta = 3.00d-01 / ion_dynamics = 'bfgs' / / ATOMIC_SPECIES P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal P0.072058 0.002225 0.186819 P0.927942 0.997775 0.813181 P0.850467 0.952993 0.312077 P0.149533 0.047007 0.687923 P0.006843 0.134953 0.309157 P0.993157 0.865047 0.690843 P0.221928 0.011505 0.366927 P0.778072 0.988495 0.633073 P0.763585 0.368292 0.057523 P0.236415 0.631708 0.942477 P0.592584 0.186137 0.034895 P0.407416 0.813863 0.965105 P0.513831 0.305591 0.165930 P0.486169 0.694409 0.834070 P0.396884 0.320114 0.985814 P0.603116 0.679886 0.014186 P0.296883 0.682883 0.463448 P0.703117 0.317117 0.536552 P0.947588 0.627152 0.367824 P0.052412 0.372848 0.632176 P0.201284 0.515294 0.359954 P0.798716 0.484706 0.640046 P0.236519 0.676026 0.277493 P0.763481 0.323974 0.722507 K_POINTS automatic 6 3 3 0 0 0 CELL_PARAMETERS angstrom 6.024789 0.00 0.00 -2.0978219998 11.6760139950 0.00 -1.8239009989 -1.2036659990 11.818676 Regards Bhamu ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
